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C₂₅H₁₇F₂N₅O₃SCAS 1086062-66-9505.50 g/mol

Open in Covalent MOL file

Aryl halide Ether Sulfonamide

Properties

Molecular formula: C₂₅H₁₇F₂N₅O₃S
Molar mass: 505.50 g/mol
Exact mass: 505.1020 Da
Melting point: 187–189 °C
logP: 4.84Crippen estimate
Polar surface area: 107.0 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 6

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed50% of notifiers
H341 Suspected of causing genetic defects50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P301+P317, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

1086062-66-9

SMILES

COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F

InChIKey

CGBJSGAELGCMKE-UHFFFAOYSA-N

InChI

InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.58 (d, J = 1.9 Hz, 1H), 9.41 (d, J = 5.0 Hz, 1H), 9.26 (d, J = 1.8 Hz, 1H), 9.11 (d, J = 4.2 Hz, 1H), 8.62 (d, J = 1.8 Hz, 1H), 8.31 (d, J = 8.5 Hz, 1H), 8.17 (d, J = 1.4 Hz, 1H), 8.07 (dd, J = 8.5, 1.4 Hz, 1H), 7.95 (dt, J = 7.7 Hz, J(H,F) = 5.5 Hz, 1H), 7.88 (dd, J = 5.0, 1.9 Hz, 1H), 7.75 (d, J = 4.2 Hz, 1H), 7.11 (ddd, J = 7.7, 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 7.05 (td, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 4.70 (br s, 1H), 3.80 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.2, 169.5 (dd, J(C,F) = 245.0, 8.0 Hz), 163.0 (dd, J(C,F) = 245.0, 8.0 Hz), 152.1, 150.8, 150.5, 148.9, 147.8, 145.4, 139.6, 139.5, 129.9, 129.3, 128.8 (t, J(C,F) = 8.0 Hz), 128.3, 127.8, 127.6, 126.6, 125.5, 121.9 (dd, J(C,F) = 21.0, 3.2 Hz), 119.9, 119.6, 110.4 (dd, J(C,F) = 21.0, 3.2 Hz), 100.6 (t, J(C,F) = 21.0 Hz), 56.0.

[M + H]+

[M + H]+ Calcd for C25H18F2N5O3S 506.1093

[M + Na]+

[M + Na]+ Calcd for C25H17F2N5NaO3S 528.0912

[M − H]−

[M − H]− Calcd for C25H16F2N5O3S 504.0947

Elemental analysis

Anal. Calcd for C25H17F2N5O3S: C, 59.40; H, 3.39; N, 13.85; S, 6.34.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzenesulfonamide, 2,4-difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]-
2,4-Difluoro-N-[2-methoxy-5-[4-(4-pyridazinyl)-6-quinolinyl]-3-pyridinyl]benzenesulfonamide
GSK 2126458
GSK 458

Work with Omipalisib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ki8751228559-41-933 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook